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PUBCHEM-ZINC03106790

 MMsINC code: MMs02994922
Type: Neutral
Formula: C15H15Cl2NO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(cc2)C(C)C)cc(Cl)c1O
InChI:   InChI=1/C15H15Cl2NO3S/c1-9(2)10-3-5-12(6-4-10)22(20,21)18-11-7-13(16)15(19)14(17)8-11/h3-9,18-19H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.261 g/mol  logS: -5.65771  SlogP: 4.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117583  Sterimol/B1: 3.36636  Sterimol/B2: 4.29783  Sterimol/B3: 5.19192
  Sterimol/B4: 5.667  Sterimol/L: 14.9039 
 
 Surface and Volume Properties
  Accessible surface: 546.099  Positive charged surface: 251.657  Negative charged surface: 294.442  Volume: 301.5
  Hydrophobic surface: 381.886  Hydrophilic surface: 164.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.